[(2S)-3-acetyloxy-2-[(Z)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

C28H56NO7P — CID 24779534

IUPAC[(2S)-3-acetyloxy-2-[(Z)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCC/C=C\CCCCCCO[C@@H](COC(C)=O)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C28H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-28(25-34-27(2)30)26-36-37(31,32)35-24-22-29(3,4)5/h15-16,28H,6-14,17-26H2,1-5H3/b16-15-/t28-/m0/s1
InChIKeyJQPICSFTFYNSJE-NMCSCQACSA-N
MW549.73 g/mol
LogP6.18
Rot. Bonds26

About [(2S)-3-acetyloxy-2-[(Z)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate

[(2S)-3-acetyloxy-2-[(Z)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (PubChem CID 24779534) has the molecular formula C28H56NO7P and a molecular weight of 549.73 g/mol. Its IUPAC name is [(2S)-3-acetyloxy-2-[(Z)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.

Molecular Properties

Compound Name[(2S)-3-acetyloxy-2-[(Z)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
PubChem CID24779534
Molecular FormulaC28H56NO7P
Molecular Weight549.73 g/mol
Exact Mass549.38
IUPAC Name[(2S)-3-acetyloxy-2-[(Z)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILESCCCCCCCCCC/C=C\CCCCCCO[C@@H](COC(C)=O)COP(=O)([O-])OCC[N+](C)(C)C
InChIInChI=1S/C28H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-28(25-34-27(2)30)26-36-37(31,32)35-24-22-29(3,4)5/h15-16,28H,6-14,17-26H2,1-5H3/b16-15-/t28-/m0/s1
InChIKeyJQPICSFTFYNSJE-NMCSCQACSA-N
XLogP6.18
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.73
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 87068865
[(2R)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779422
[(2R)-2-hexadecoxy-3-[(Z)-octadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779421
[3-[(2E,4E)-octadeca-2,4-dienoyl]oxy-2-octadecoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 14283608
[(2S)-2-[(Z)-octadec-7-enoxy]-3-[(Z)-prop-1-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779432
(3-heptanoyloxy-2-heptoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 155619215
(2-hexadecoxy-3-tetradecoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779402
[(2R)-2,3-diheptoxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 24779437
(2-hexadecoxy-3-octoxypropyl) 2-(trimethylazaniumyl)ethyl phosphate
CID 24779440
2,3-dihexoxypropyl 2-(trimethylazaniumyl)ethyl phosphate
CID 16666988
[(2R)-3-[(E)-icos-11-enoyl]oxy-2-[(E)-octadec-11-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134763389
[(2R)-2-[(E)-docos-13-enoyl]oxy-3-[(E)-icos-13-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
CID 134738577

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-acetyloxy-2-[(Z)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The IUPAC name of [(2S)-3-acetyloxy-2-[(Z)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate (CID 24779534) is [(2S)-3-acetyloxy-2-[(Z)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate.
What is the SMILES notation for [(2S)-3-acetyloxy-2-[(Z)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The canonical SMILES for [(2S)-3-acetyloxy-2-[(Z)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is CCCCCCCCCC/C=C\CCCCCCO[C@@H](COC(C)=O)COP(=O)([O-])OCC[N+](C)(C)C.
What is the InChIKey of [(2S)-3-acetyloxy-2-[(Z)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
The InChIKey is JQPICSFTFYNSJE-NMCSCQACSA-N. The full InChI is InChI=1S/C28H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-28(25-34-27(2)30)26-36-37(31,32)35-24-22-29(3,4)5/h15-16,28H,6-14,17-26H2,1-5H3/b16-15-/t28-/m0/s1.
What are the key properties of [(2S)-3-acetyloxy-2-[(Z)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate?
[(2S)-3-acetyloxy-2-[(Z)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate has a molecular weight of 549.73 g/mol, XLogP of 6.18, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-acetyloxy-2-[(Z)-octadec-7-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate is sourced from PubChem (CID 24779534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).